(3-chloro-4-methylphenyl)methyl-trimethylazanium

C11H17ClN+ — CID 14177568

IUPAC(3-chloro-4-methylphenyl)methyl-trimethylazanium
SMILESCc1ccc(C[N+](C)(C)C)cc1Cl
InChIInChI=1S/C11H17ClN/c1-9-5-6-10(7-11(9)12)8-13(2,3)4/h5-7H,8H2,1-4H3/q+1
InChIKeyCHBVBWLQOVVQGQ-UHFFFAOYSA-N
MW198.72 g/mol
LogP2.85
Rot. Bonds2

About (3-chloro-4-methylphenyl)methyl-trimethylazanium

(3-chloro-4-methylphenyl)methyl-trimethylazanium (PubChem CID 14177568) has the molecular formula C11H17ClN+ and a molecular weight of 198.72 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl)methyl-trimethylazanium.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl)methyl-trimethylazanium
PubChem CID14177568
Molecular FormulaC11H17ClN+
Molecular Weight198.72 g/mol
Exact Mass198.10
IUPAC Name(3-chloro-4-methylphenyl)methyl-trimethylazanium
SMILESCc1ccc(C[N+](C)(C)C)cc1Cl
InChIInChI=1S/C11H17ClN/c1-9-5-6-10(7-11(9)12)8-13(2,3)4/h5-7H,8H2,1-4H3/q+1
InChIKeyCHBVBWLQOVVQGQ-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.72
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(3-chloro-4-methylphenyl)methyl]-1-methylbenzene;ethane
CID 144609409
(3-fluoro-4-methylphenyl)methyl-trimethylazanium
CID 158068561
2-chloro-4-ethyl-1-methylbenzene;ethane;methane
CID 142172309
1-(3-chloro-4-methylphenyl)-N-iodomethanamine
CID 143112650
(3-chloro-4-methylphenyl)methanesulfinate
CID 23171950
2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
CID 167629819
4-(3-bromopropyl)-2-chloro-1-methylbenzene
CID 59407652
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
acetic acid;(3-chloro-4-methylphenyl)methanol
CID 71397051
2-chloro-4-(2,2-dimethylbutyl)-1-methylbenzene
CID 70843231
2-chloro-4-(isothiocyanatomethyl)-1-methylbenzene
CID 56606163
N-[(3-chloro-4-methylphenyl)methoxy]methanimine
CID 143697877

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl)methyl-trimethylazanium?
The IUPAC name of (3-chloro-4-methylphenyl)methyl-trimethylazanium (CID 14177568) is (3-chloro-4-methylphenyl)methyl-trimethylazanium.
What is the SMILES notation for (3-chloro-4-methylphenyl)methyl-trimethylazanium?
The canonical SMILES for (3-chloro-4-methylphenyl)methyl-trimethylazanium is Cc1ccc(C[N+](C)(C)C)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl)methyl-trimethylazanium?
The InChIKey is CHBVBWLQOVVQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN/c1-9-5-6-10(7-11(9)12)8-13(2,3)4/h5-7H,8H2,1-4H3/q+1.
What are the key properties of (3-chloro-4-methylphenyl)methyl-trimethylazanium?
(3-chloro-4-methylphenyl)methyl-trimethylazanium has a molecular weight of 198.72 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl)methyl-trimethylazanium is sourced from PubChem (CID 14177568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).